3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol

C28H29ClO6 — CID 130316127

IUPAC3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol
SMILESCCOc1ccc(Cc2cc(CC3OOC4COC(c5ccccc5)OC4C3O)ccc2Cl)cc1
InChIInChI=1S/C28H29ClO6/c1-2-31-22-11-8-18(9-12-22)14-21-15-19(10-13-23(21)29)16-24-26(30)27-25(35-34-24)17-32-28(33-27)20-6-4-3-5-7-20/h3-13,15,24-28,30H,2,14,16-17H2,1H3
InChIKeyXTNCQBKJVRGQFF-UHFFFAOYSA-N
MW496.99 g/mol
LogP5.05
Rot. Bonds7

About 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol

3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol (PubChem CID 130316127) has the molecular formula C28H29ClO6 and a molecular weight of 496.99 g/mol. Its IUPAC name is 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol.

Molecular Properties

Compound Name3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol
PubChem CID130316127
Molecular FormulaC28H29ClO6
Molecular Weight496.99 g/mol
Exact Mass496.17
IUPAC Name3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol
SMILESCCOc1ccc(Cc2cc(CC3OOC4COC(c5ccccc5)OC4C3O)ccc2Cl)cc1
InChIInChI=1S/C28H29ClO6/c1-2-31-22-11-8-18(9-12-22)14-21-15-19(10-13-23(21)29)16-24-26(30)27-25(35-34-24)17-32-28(33-27)20-6-4-3-5-7-20/h3-13,15,24-28,30H,2,14,16-17H2,1H3
InChIKeyXTNCQBKJVRGQFF-UHFFFAOYSA-N
XLogP5.05
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol with MolForge

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Related Compounds

2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175393047
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 143847506
(9aS)-7-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,3,5,5a,7,8,9,9a-octahydropyrano[3,2-e][1,4]dioxepin-9-ol
CID 144637106
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
CID 144637146

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol?
The IUPAC name of 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol (CID 130316127) is 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol.
What is the SMILES notation for 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol?
The canonical SMILES for 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol is CCOc1ccc(Cc2cc(CC3OOC4COC(c5ccccc5)OC4C3O)ccc2Cl)cc1.
What is the InChIKey of 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol?
The InChIKey is XTNCQBKJVRGQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO6/c1-2-31-22-11-8-18(9-12-22)14-21-15-19(10-13-23(21)29)16-24-26(30)27-25(35-34-24)17-32-28(33-27)20-6-4-3-5-7-20/h3-13,15,24-28,30H,2,14,16-17H2,1H3.
What are the key properties of 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol?
3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol has a molecular weight of 496.99 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-phenyl-4,4a,8,8a-tetrahydro-3H-[1,2]dioxino[4,3-d][1,3]dioxin-4-ol is sourced from PubChem (CID 130316127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).